4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]benzoic acid

• ChemBase ID: 11236
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1(NC(=N)Nc2ccc(C(=O)O)cc2)nc(cc(n1)C)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H15N5O2/c1-8-7-9(2)17-14(16-8)19-13(15)18-11-5-3-10(4-6-11)12(20)21/h3-7H,1-2H3,(H,20,21)(H3,15,16,17,18,19)
• InChIKey: QBLFOEHWSCBZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]benzoic acid
• IUPAC Traditional name: 4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]benzoic acid
• Synonyms: 4-[N'-(4,6-Dimethyl-pyrimidin-2-yl)-guanidino]-benzoic acid

Database IDs

• CAS Number: 354994-01-7
• MDL Number: MFCD01661290
• PubChem SID: 160974543
• PubChem CID: 5923257

CALCULATED PROPERTIES

• Acid pKa: 4.032976
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.4276318
• LogD (pH = 7.4): -0.73792845
• Log P: 0.46341455
• Molar Refractivity: 91.5743 cm^3
• Polarizability: 28.860018 Å^3
• Polar Surface Area: 110.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false